4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol

C17H27ClN2O — CID 60981639

IUPAC4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
SMILESCN(CCCNCc1cc(Cl)ccc1O)C1CCCCC1
InChIInChI=1S/C17H27ClN2O/c1-20(16-6-3-2-4-7-16)11-5-10-19-13-14-12-15(18)8-9-17(14)21/h8-9,12,16,19,21H,2-7,10-11,13H2,1H3
InChIKeyYAIVFIVLUPYNDR-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.79
Rot. Bonds7

About 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol

4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol (PubChem CID 60981639) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
PubChem CID60981639
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol
SMILESCN(CCCNCc1cc(Cl)ccc1O)C1CCCCC1
InChIInChI=1S/C17H27ClN2O/c1-20(16-6-3-2-4-7-16)11-5-10-19-13-14-12-15(18)8-9-17(14)21/h8-9,12,16,19,21H,2-7,10-11,13H2,1H3
InChIKeyYAIVFIVLUPYNDR-UHFFFAOYSA-N
XLogP3.79
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(cyclohexylmethylamino)methyl]phenol
CID 25163929
2-[[2-[cyclopentyl(methyl)amino]ethylamino]methyl]phenol
CID 63314661
2-(butylaminomethyl)-4-chlorophenol;hydrochloride
CID 134107366
2-[(4-aminobutylamino)methyl]-4-chlorophenol
CID 60894703
4-chloro-2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenol
CID 62636256
N'-cyclohexyl-N-[(3,5-dimethylphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 63451944
2-[4-chloro-N-cyclohexyl-2-(ethylaminomethyl)anilino]ethanol
CID 114849856
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
2-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-4-fluorophenol
CID 107694443
N'-cyclohexyl-N-[(2,6-difluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 60980291
4-chloro-N-cyclohexyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847451
4-chloro-2-[[2-(2-hydroxyethylamino)ethylamino]methyl]phenol
CID 139241738

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol (CID 60981639) is 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol is CN(CCCNCc1cc(Cl)ccc1O)C1CCCCC1.
What is the InChIKey of 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol?
The InChIKey is YAIVFIVLUPYNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-20(16-6-3-2-4-7-16)11-5-10-19-13-14-12-15(18)8-9-17(14)21/h8-9,12,16,19,21H,2-7,10-11,13H2,1H3.
What are the key properties of 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol?
4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol has a molecular weight of 310.87 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]phenol is sourced from PubChem (CID 60981639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).